| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143486
Max Phase: Preclinical
Molecular Formula: C17H20N2O5
Molecular Weight: 332.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C17H20N2O5/c1-11-8-19(17(22)18-16(11)21)15-7-13(14(9-20)24-15)23-10-12-5-3-2-4-6-12/h2-6,8,13-15,20H,7,9-10H2,1H3,(H,18,21,22)/t13-,14+,15+/m0/s1
Standard InChI Key: NGGASHOTQGRVLP-RRFJBIMHSA-N
Associated Targets(non-human)
Thymidine kinase 2 53 Activities
Thymidine kinase 94 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 332.36 | Molecular Weight (Monoisotopic): 332.1372 | AlogP: 0.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: 0.51 |
References
| 1. Hampton A, Chawla RR, Kappler F.. (1982) Species- or isozyme-specific enzyme inhibitors. 5. Differential effects of thymidine substituents on affinity for rat thymidine kinase isozymes., 25 (6): [PMID:7097717] [10.1021/jm00348a007] |
Source
Source(1):